(1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C37H53N5O10 — CID 135043549

About (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 135043549) has the molecular formula C37H53N5O10 and a molecular weight of 727.86 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 135043549
• Molecular Formula: C37H53N5O10
• Molecular Weight: 727.86 g/mol
• Exact Mass: 727.38
• IUPAC Name: (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)CCC(=O)C[C@H]2N(Cn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C37H53N5O10/c1-9-30-37(5)29(42(35(47)52-37)21-41-19-26(39-20-41)24-11-10-14-38-18-24)16-25(43)12-13-36(4,48-8)31(17-28(44)23(3)33(46)50-30)51-34-32(45)27(40(6)7)15-22(2)49-34/h10-11,14,18-20,22-23,27,29-32,34,45H,9,12-13,15-17,21H2,1-8H3/t22-,23-,27?,29-,30-,31-,32?,34+,36-,37+/m1/s1
• InChIKey: ZLHBHXOAKWZGLA-OFLCFCJXSA-N
• XLogP: 3.37
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.86
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 135043549) is (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)CCC(=O)C[C@H]2N(Cn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is ZLHBHXOAKWZGLA-OFLCFCJXSA-N. The full InChI is InChI=1S/C37H53N5O10/c1-9-30-37(5)29(42(35(47)52-37)21-41-19-26(39-20-41)24-11-10-14-38-18-24)16-25(43)12-13-36(4,48-8)31(17-28(44)23(3)33(46)50-30)51-34-32(45)27(40(6)7)15-22(2)49-34/h10-11,14,18-20,22-23,27,29-32,34,45H,9,12-13,15-17,21H2,1-8H3/t22-,23-,27?,29-,30-,31-,32?,34+,36-,37+/m1/s1.

What are the key properties of (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 727.86 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,8R,9R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9-trimethyl-15-[(4-pyridin-3-ylimidazol-1-yl)methyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 135043549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).